How to add smooth wall(Morse potential) in QM NPT MD?

Jian Jiang jian.jac... at
Wed Nov 29 21:24:39 UTC 2017


I am not sure if "EXTERNAL_POTENTIAL" works in my case.
Can I modify EXTERNAL_POTENTIAL to let different atoms feel different 
potential? Like O and H have different parameters(Well depth,equilibrium 
bond distance) in term of Morse potential.
Thank you.

On Saturday, November 25, 2017 at 6:04:42 AM UTC-6, jts2... at 
> Hi Jiang,
> You can search key words "EXTERNAL_POTENTIAL" in the manual page. It will 
> tell you how to add extra potential in CP2K.
> Best wishes!
> 在 2017年11月22日星期三 UTC+8上午4:30:59,Jian Jiang写道:
>> Hi guys,
>> I want to introduce smooth walls in z direction, which are going to 
>> interact with QM atoms using Morse Potential in NPT DFT MD.
>> Which files(force?energy?) are supposed to be modified and recompiled?
>> Thank you in advance! Any help would be highly appreciated!
>> Best,
>> Jian 
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